MolMod – an open access database of force fields for molecular simulations of fluids

The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de and contains intermolecular force fields for over 150 pure fluids at present. It was developed and is maintained by the Boltzmann-Zuse Society for Computational Molecular Engineering (BZS). The set of molecular models in the MolMod database provides a coherent framework for molecular simulations of fluids. The molecular models in the MolMod database consist of Lennard-Jones interaction sites, point charges, and point dipoles and quadrupoles, which can be equivalently represented by multiple point charges. The force fields can be exported as input files for the simulation programmes ms2 and ls1 mardyn, GROMACS, and LAMMPS. To characterise the semantics associated with the numerical database content, a force field nomenclature is introduced that can also be used in other contexts in materials modelling at the atomistic and mesoscopic levels. The models of the pure substances that are included in the database were generally optimised such as to yield good representations of experimental data of the vapour–liquid equilibrium with a focus on the vapour pressure and the saturated liquid density. In many cases, the models also yield good predictions of caloric, transport, and interfacial properties of the pure fluids. For all models, references to the original works in which they were developed are provided. The models can be used straightforwardly for predictions of properties of fluid mixtures using established combination rules. Input errors are a major source of errors in simulations. The MolMod database contributes to reducing such errors.BMBF, 01IH16008E, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der PartikelsimulationEC/H2020/694807/EU/Enrichment of Components at Interfaces and Mass Transfer in Fluid Separation Technologies/ENRICOEC/H2020/760907/EU/Virtual Materials Market Place (VIMMP)/VIMM

The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation

Vapour-liquid equilibria (VLE) and the influence of an inert carrier gas on homogeneous vapour to liquid nucleation are investigated by molecular simulation for quaternary mixtures of carbon dioxide, nitrogen, oxygen, and argon. Canonical ensemble molecular dynamics simulation using the Yasuoka-Matsumoto method is applied to nucleation in supersaturated vapours that contain more carbon dioxide than in the saturated state at the dew line. Established molecular models are employed that are known to accurately reproduce the VLE of the pure fluids as well as their binary and ternary mixtures. On the basis of these models, also the quaternary VLE properties of the bulk fluid are determined with the Grand Equilibrium method. Simulation results for the carrier gas influence on the nucleation rate are compared with the classical nucleation theory (CNT) considering the "pressure effect" [Phys. Rev. Lett. 101: 125703 (2008)]. It is found that the presence of air as a carrier gas decreases the nucleation rate only slightly and, in particular, to a significantly lower extent than predicted by CNT. The nucleation rate of carbon dioxide is generally underestimated by CNT, leading to a deviation between one and two orders of magnitude for pure carbon dioxide in the vicinity of the spinodal line and up to three orders of magnitude in presence of air as a carrier gas. Furthermore, CNT predicts a temperature dependence of the nucleation rate in the spinodal limit, which cannot be confirmed by molecular simulation

A classification of smooth embeddings of 3-manifolds in 6-space

We work in the smooth category. If there are knotted embeddings S^n\to R^m, which often happens for 2m<3n+4, then no concrete complete description of embeddings of n-manifolds into R^m up to isotopy was known, except for disjoint unions of spheres. Let N be a closed connected orientable 3-manifold. Our main result is the following description of the set Emb^6(N) of embeddings N\to R^6 up to isotopy. The Whitney invariant W : Emb^6(N) \to H_1(N;Z) is surjective. For each u \in H_1(N;Z) the Kreck invariant \eta_u : W^{-1}u \to Z_{d(u)} is bijective, where d(u) is the divisibility of the projection of u to the free part of H_1(N;Z). The group Emb^6(S^3) is isomorphic to Z (Haefliger). This group acts on Emb^6(N) by embedded connected sum. It was proved that the orbit space of this action maps under W bijectively to H_1(N;Z) (by Vrabec and Haefliger's smoothing theory). The new part of our classification result is determination of the orbits of the action. E. g. for N=RP^3 the action is free, while for N=S^1\times S^2 we construct explicitly an embedding f : N \to R^6 such that for each knot l:S^3\to R^6 the embedding f#l is isotopic to f. Our proof uses new approaches involving the Kreck modified surgery theory or the Boechat-Haefliger formula for smoothing obstruction.Comment: 32 pages, a link to http://www.springerlink.com added, to appear in Math. Zei

Comment on "An optimized potential for carbon dioxide" [J. Chem. Phys. 122, 214507 (2005)]

A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range

Modeling the Subsurface Structure of Sunspots

While sunspots are easily observed at the solar surface, determining their subsurface structure is not trivial. There are two main hypotheses for the subsurface structure of sunspots: the monolithic model and the cluster model. Local helioseismology is the only means by which we can investigate subphotospheric structure. However, as current linear inversion techniques do not yet allow helioseismology to probe the internal structure with sufficient confidence to distinguish between the monolith and cluster models, the development of physically realistic sunspot models are a priority for helioseismologists. This is because they are not only important indicators of the variety of physical effects that may influence helioseismic inferences in active regions, but they also enable detailed assessments of the validity of helioseismic interpretations through numerical forward modeling. In this paper, we provide a critical review of the existing sunspot models and an overview of numerical methods employed to model wave propagation through model sunspots. We then carry out an helioseismic analysis of the sunspot in Active Region 9787 and address the serious inconsistencies uncovered by \citeauthor{gizonetal2009}~(\citeyear{gizonetal2009,gizonetal2009a}). We find that this sunspot is most probably associated with a shallow, positive wave-speed perturbation (unlike the traditional two-layer model) and that travel-time measurements are consistent with a horizontal outflow in the surrounding moat.Comment: 73 pages, 19 figures, accepted by Solar Physic